Resumen

FARFAN, Ramón A; MOLINA, José R; OTTAVIANELLI, Emilce  y  ESPINDOLA, José A. Infrared Band Assignment of Lapachol by means of Comparative Theoretical and Experimental Studies. Inf. tecnol. [online]. 2006, vol.17, n.5, pp. 63-66. ISSN 0718-0764.  doi: 10.4067/S0718-07642006000500010.

This study compares experimentally measured vibration frequencies with theoretical vibration frequencies of Lapachol [2-hydroxy-3-(3-methyl-2-butenyl)-1,4-naphthoquinone]. The vibration frequencies were calculated using the Density Functional Theory (DFT). These frequencies are used as references for the assignation of the representative bands occurring in the experimental infrared spectrum obtained from the analysis of extracted, purified Lapachol. The experimental values obtained correlated well with calculated values, validating the accuracy of the methodology used for the calculation and simulation. The results could be used for the assignation of the vibration frequencies representing metallic complexes having Lapachol as a ligand.

Palabras clave : lapachol; naphthoquinone; extraction; vibrational spectroscopy; modeling.